2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane

C11H13BrO — CID 170961451

IUPAC2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane
SMILESCc1cc(C)c(CC2CO2)c(Br)c1
InChIInChI=1S/C11H13BrO/c1-7-3-8(2)10(11(12)4-7)5-9-6-13-9/h3-4,9H,5-6H2,1-2H3
InChIKeyQDMGLFBKKHRKFC-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.01
Rot. Bonds2

About 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane

2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane (PubChem CID 170961451) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane
PubChem CID170961451
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane
SMILESCc1cc(C)c(CC2CO2)c(Br)c1
InChIInChI=1S/C11H13BrO/c1-7-3-8(2)10(11(12)4-7)5-9-6-13-9/h3-4,9H,5-6H2,1-2H3
InChIKeyQDMGLFBKKHRKFC-UHFFFAOYSA-N
XLogP3.01
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4,6-dimethylphenyl)methyl]pyrrolidine
CID 84808310
2-(azidomethyl)-1-bromo-3,5-dimethylbenzene
CID 150445194
2-[(2,5-dimethylphenyl)methyl]oxirane
CID 14045723
2-[(2,4-difluoro-5-methylphenyl)methyl]oxirane
CID 131145982
2-(2-bromo-4,6-dimethylphenyl)propan-2-amine
CID 84801577
(4R,5R)-4,5-dimethyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dioxolane
CID 132532341
(2S)-2-[(2-bromo-5-methylphenoxy)methyl]oxirane
CID 142614118
3-(2-bromo-4,6-dimethylphenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551965
1,3-bis(2-bromo-4,6-dimethylphenyl)imidazolidine
CID 90442491
2-bromo-4,6-dimethylbenzenethiol
CID 50998034
2-[2-[2-[2,4-dimethyl-6-[2-(oxiran-2-yl)ethyl]phenoxy]-3,5-dimethylphenyl]ethyl]oxirane
CID 90973642
[oxiran-2-ylmethyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 59218771

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane?
The IUPAC name of 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane (CID 170961451) is 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane.
What is the SMILES notation for 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane?
The canonical SMILES for 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane is Cc1cc(C)c(CC2CO2)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane?
The InChIKey is QDMGLFBKKHRKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-7-3-8(2)10(11(12)4-7)5-9-6-13-9/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane?
2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane has a molecular weight of 241.13 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-dimethylphenyl)methyl]oxirane is sourced from PubChem (CID 170961451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).